SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COCc1ccc(C(=O)N2CCCC2c2ccccc2)o1 | 1539597 | [C][O][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][C] | c16ccc5o1.N13CCCC17.c17ccccc1.C35=O.CO4.C46 |
CC(C(=O)NCc1ccnc(OCc2ccccc2)c1)n1ccnc1 | 737317 | [C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][N][C][=C][N][=C][Ring1][Branch1] | c18ccnc5c1.c19ccccc1.CC7C3=O.n17ccnc1.N36.C68.O45.C49 |
Cc1c(CC(=O)N2CCCC2)c(=O)oc2cc(O)cc(O)c12 | 244070 | [C][C][=C][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Branch1][Ring1][Branch2] | Cc1c4c(=O)oc2cc(O)cc(O)c12.N13CCCC1.C4C3=O |
CC1(C)COCCN1C(=O)c1ccc2cc[nH]c2c1 | 685058 | [C][C][Branch1][C][C][C][O][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2] | c14ccc2cc[nH]c2c1.CC1(C)COCCN13.C34=O |
CCN1C(=O)C(O)(C2COC(C)(C)CC2=O)c2ccccc21 | 17814 | [C][C][N][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][S][C][C][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | CCN1C(=O)C(O)(C2COC(C)(C)CC2=O)c2ccccc21 |
COCCC(=O)NCc1ccc(-c2nc3ccccc3[nH]2)cc1 | 903814 | [C][O][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring1][#C] | c18nc2ccccc2[nH]1.c17ccc8cc1.C5CC4=O.CO5.N46.C67 |
Cn1cnc(C(=O)N2CC3CN(S(=O)(=O)c4ccccc4)CC32)c1 | 1496037 | [C][N][C][=N][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][Ring1][S][=C][Ring2][Ring1][#Branch1] | S6(=O)(=O)c1ccccc1.N15CC2CN6CC21.Cn1cnc7c1.C57=O |
Cc1cc(Br)cc(C)c1OCC(=O)N1CCOCC1 | 8624 | [C][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][C][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | Cc1cc(Br)cc(C)c14.N12CCOCC1.C3C2=O.O34 |
O=C(c1ccc(F)c(F)c1)N1CCN(C(=O)N2CCOCC2)CC1 | 392397 | [O][=C][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=C] | c16ccc(F)c(F)c1.N13CCN4CC1.N15CCOCC1.O=C36.C45=O |
COC(=O)c1ccsc1NC(=O)C1CC1c1ccccc1 | 1580048 | [C][O][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccsc14.c17ccccc1.C15CC17.C26=O.C35=O.CO2.N34 |
COc1ccc(-c2nc3sc4cc(N)ccc4n3c2C)cc1OC | 1260272 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][=C][S][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][=Ring1][=N][C][C][=C][Ring2][Ring1][Ring2][O][C] | c17nc2sc3cc(N)ccc3n2c1C.c15ccc7cc16.CO5.O6C |
Cc1ccc(NC(=O)CCn2cnc3c(cnn3C)c2=O)c(F)c1 | 212860 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][N][C][=N][C][=C][Branch1][#Branch1][C][=N][N][Ring1][Branch1][C][C][Ring1][#Branch2][=O][C][Branch1][C][F][=C][Ring2][Ring1][#Branch1] | n16cnc2c(cnn2C)c1=O.Cc1ccc5c(F)c1.C4(=O)CC6.N45 |
CCN(CCC#N)C(=O)CSc1ccccc1F | 1233606 | [C][C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c16ccccc1F.C4CC#N.C2(=O)C5.N234.CC3.S56 |
O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12 | 345621 | [O][=C][Branch1][S][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1] | c16cccc2cccnc12.O=C3CCC5.c17cccs1.C47=O.N45.N36 |
COc1ccccc1C(NC(=O)N1CCCC(C)C1)c1nccn1C | 607566 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][=N][C][=C][N][Ring1][Branch1][C] | c14ccccc17.N13CCCC(C)C1.c16nccn1C.C567.C23=O.CO4.N25 |
COC(=O)c1ccccc1NC(=O)CSc1nncn1N | 117685 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Ring1][Branch1][N] | c16ccccc15.c17nncn1N.C3(=O)C4.C26=O.CO2.N35.S47 |
COc1cc(C(=O)N(C)CCC#N)cc2c1OCCO2 | 965532 | [C][O][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][#N][=C][C][=C][Ring1][=C][O][C][C][O][Ring1][=Branch1] | c14cc6cc2c1OCCO2.C5CC#N.C36=O.N35C.CO4 |
CCCCN1Cc2c(ccc(OC)c2Cl)C1=O | 1318405 | [C][C][C][C][N][C][C][=C][Branch1][N][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][Cl][C][Ring1][N][=O] | N14Cc2c(ccc3c2Cl)C1=O.CCCC4.O3C |
Cc1cc2c(o1)CC(C)(C)CC2NC(=O)CCCCCNC(N)=O | 984136 | [C][C][=C][C][=C][Branch1][Ring2][O][Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][C][C][N][C][Branch1][C][N][=O] | Cc1cc2c(o1)CC(C)(C)CC2N3.C3(=O)CCCCC5.C4(N)=O.N45 |
CCc1cccc(OCC(=O)Nc2cnc3c(cnn3C(C)C)c2)c1 | 239778 | [C][C][C][=C][C][=C][C][Branch2][Ring1][N][O][C][C][=Branch1][C][=O][N][C][=C][N][=C][C][Branch1][O][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C][=C][Ring1][N][=C][Ring2][Ring1][#Branch1] | c17cnc2c(cnn28)c1.c19cccc6c1.C5C4=O.C8(C)C.CC9.O56.N47 |
CC1(C(=O)Nc2ccc(-n3cnnn3)cc2)CC1(Cl)Cl | 700846 | [C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][C][Ring1][P][Branch1][C][Cl][Cl] | c15ccc7cc1.CC16CC1(Cl)Cl.n17cnnn1.C46=O.N45 |
CCC(C)C(NC(=O)c1n[nH]c2ccccc12)C(N)=O | 924195 | [C][C][C][Branch1][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][N][=O] | c15n[nH]c2ccccc12.CCC(C)C4C(N)=O.C35=O.N34 |
O=C(OCc1ccc(-n2cccn2)cc1)c1cccc(-n2cnnn2)c1 | 221046 | [O][=C][Branch2][Ring1][Ring2][O][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][O] | c16ccc7cc1.c15cccc8c1.n17cccn1.n18cnnn1.O=C35.O34.C46 |
CN(CC1CCOC1)C(=O)NCC(C)(C)c1ccncc1 | 1430269 | [C][N][Branch1][=Branch2][C][C][C][C][O][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | c17ccncc1.C16CCOC1.C5C7(C)C.CN24.C23=O.C46.N35 |
CCC(=O)Nc1cccc(NC(=O)c2sc(C)nc2C)c1 | 403892 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][=C][Ring1][S] | c15cccc6c1.c17sc(C)nc1C.CCC3=O.C47=O.N35.N46 |
COC(=O)c1cc(NC(=O)C2C(C)(C)C2(C)C)cc(C(=O)OC)c1 | 60918 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch1][Branch1][C][C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][Ring2] | c18cc6cc9c1.C17C(C)(C)C1(C)C.C38=O.C57=O.C49=O.CO3.N56.O4C |
COC(=O)c1ccc(C(=O)N(C)Cc2ccc(SC)cc2)cc1 | 297041 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1] | c16ccc7cc1.c18ccc9cc1.C36=O.C47=O.N45C.CO3.C58.S9C |
O=C(COc1ccccc1F)Nc1cc(F)ccc1F | 120038 | [O][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | c15cc(F)ccc1F.c14ccccc1F.O=C2C3.O34.N25 |
CCCn1c(=NC(=O)C(C)NC(N)=O)[nH]c2ccccc21 | 1038939 | [C][C][C][N][C][=Branch1][S][=N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][Branch1][C][N][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C] | n15c(=NC(=O)C4C)[nH]c2ccccc21.CCC5.C3(N)=O.N34 |
Cc1nccn1-c1ncccc1NC(=O)Cc1ccc[nH]1 | 1375487 | [C][C][=N][C][=C][N][Ring1][Branch1][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1] | c15ncccc13.Cc1nccn15.c14ccc[nH]1.C2(=O)C4.N23 |
COc1cc(C)ccc1OC(=O)COc1ccccc1C | 1039110 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | c14cc(C)ccc15.c16ccccc1C.C2(=O)C3.CO4.O25.O36 |
CC(=O)N(C)CC(=O)NCc1ccc(Br)cc1Cl | 679988 | [C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Cl] | c16ccc(Br)cc1Cl.C4C3=O.CC2=O.N24C.N35.C56 |
COc1ccc(F)c(NC(=O)c2nc(-c3ccco3)sc2C)c1 | 1305121 | [C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][S][C][=Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1] | c15ccc(F)c6c1.c17nc8sc1C.c18ccco1.C47=O.CO5.N46 |
O=C1CC(NC(=O)c2ccccc2Oc2ccccc2)CN1 | 1879424 | [O][=C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring2][Ring1][Branch1] | c17ccccc14.O=C1CC6CN1.c15ccccc1.C37=O.N36.O45 |
Cc1ccc2c(c1)OCC(=O)N2Cc1ccccc1 | 1055265 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1ccc2c(c1)OCC(=O)N2C3.c13ccccc1 |
Cn1cnnc1C1CCCN(C(=O)NCc2nnc3n2CCC3)C1 | 1348203 | [C][N][C][=N][N][=C][Ring1][Branch1][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][C][Ring2][Ring1][C] | c17nnc2n1CCC2.C18CCCN4C1.Cn1cnnc18.C45=O.N56.C67 |
COCCCNC(=O)c1cccc(S(C)(=O)=O)c1 | 398375 | [C][O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2] | c15cccc(S(C)(=O)=O)c1.C3CC4.C25=O.CO3.N24 |
CC(C)c1nnc(SCC(=O)c2ccc[nH]2)n1C1CC1 | 202264 | [C][C][Branch1][C][C][C][=N][N][=C][Branch1][=C][S][C][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][N][Ring1][=C][C][C][C][Ring1][Ring1] | c15nnc7n16.c14ccc[nH]1.C3C4=O.CC5C.C16CC1.S37 |
COc1ccc(OC)c(CN(CCO)C(=O)c2csc(C)n2)c1 | 1718001 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=Branch1][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | c14ccc5c9c1.c18csc(C)n1.N367.C7CO.C38=O.CO4.O5C.C69 |
COc1ccc(CNC(=O)OCC(F)(F)F)cc1O | 1643981 | [C][O][C][=C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][S][O] | c15ccc7cc1O.C4C(F)(F)F.C23=O.CO5.C67.N36.O24 |
O=C(c1csc(C(=O)N2CCCCCC2)c1)N1CCCCCC1 | 933433 | [O][=C][Branch2][Ring1][#Branch1][C][=C][S][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][=C][N][C][C][C][C][C][C][Ring1][#Branch1] | N14CCCCCC1.N13CCCCCC1.c16csc5c1.O=C36.C45=O |
COc1ccc(CN2CCNC(=O)C2c2ccccc2)cc1 | 1435041 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | N14CCNC(=O)C16.c13ccc5cc1.c16ccccc1.CO3.C45 |
COc1ccc(CNC(=O)C2CC=CCC2C(=O)OC(C)C)cc1 | 119383 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch1] | c16ccc%10cc1.C18CC=CCC19.C48=O.C39=O.C5(C)C.CO6.C7%10.N47.O35 |
Cn1c(=O)ccn(CC(=O)Oc2ccccc2F)c1=O | 562567 | [C][N][C][=Branch1][C][=O][C][=C][N][Branch1][S][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring2][Ring1][C][=O] | Cn1c(=O)ccn5c1=O.c14ccccc1F.C5C3=O.O34 |
Cc1ccc2c(c1)N(CC(=O)N1C(C)CCCC1C)C(=O)CO2 | 44504 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][C][C][=Branch1][C][=O][C][O][Ring2][Ring1][Ring1] | Cc1ccc2c(c1)N(CC3=O)C(=O)CO2.N13C(C)CCCC1C |
Cc1cc(S(=O)(=O)NC(C)c2ccon2)c(F)cc1F | 1468653 | [C][C][=C][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][O][N][=Ring1][Branch1][=C][Branch1][C][F][C][=C][Ring2][Ring1][C][F] | Cc1cc(S4(=O)=O)c(F)cc1F.c15ccon1.C35C.N34 |
CCc1nc(CNC(=O)C(C)(C)NC(=O)OC(C)(C)C)cs1 | 1694897 | [C][C][C][=N][C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][S][Ring2][Ring1][Ring2] | c18nc9cs1.C3(=O)C7(C)C.C5(C)(C)C.C24=O.CC8.C69.N36.N47.O25 |
CCCc1cc(=O)oc2cc(OCCCO)ccc12 | 1041250 | [C][C][C][C][=C][C][=Branch1][C][=O][O][C][=C][C][Branch1][=Branch1][O][C][C][C][O][=C][C][=C][Ring1][S][Ring1][O] | c15cc(=O)oc2cc4ccc12.C3CCO.CCC5.O34 |
O=C(c1ccco1)N1CCOC2CC(COc3ccccn3)CC21 | 1491944 | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][O][C][C][C][Branch1][O][C][O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N][Ring1][P] | N14CCOC2CC8CC21.c16ccccn1.c17ccco1.O=C47.C58.O56 |
O=C(CC1CCCCC1)N1CCN(Cc2cncs2)CC1 | 1436367 | [O][=C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][N][Branch1][=Branch2][C][C][=C][N][=C][S][Ring1][Branch1][C][C][Ring1][N] | N13CCN4CC1.C16CCCCC1.c15cncs1.O=C3C6.C45 |
O=C(Nc1ccc2c(c1)OCO2)c1cncc(Br)c1 | 1502 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c14ccc2c(c1)OCO2.c15cncc(Br)c1.O=C35.N34 |
CC(C)Oc1ccc(Cl)cc1C(=O)Nc1ccncc1 | 663938 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1] | c14ccc(Cl)cc16.c15ccncc1.CC3C.C26=O.O34.N25 |
O=C(CCC(=O)N1CCOCC1)Nc1ccc(-c2nccs2)cc1 | 1875768 | [O][=C][Branch1][#C][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][O] | O=C3CCC4=O.c15ccc6cc1.N14CCOCC1.c16nccs1.N35 |
CNC(=O)C(C)NC(=O)N(C)Cc1ccccc1C | 677934 | [C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | c17ccccc1C.C2(=O)C5C.C34=O.N46C.CN2.N35.C67 |
O=C(Cn1ncc(Cl)c(Cl)c1=O)Nc1nccs1 | 1646993 | [O][=C][Branch1][P][C][N][N][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Ring1][Branch2][=O][N][C][=N][C][=C][S][Ring1][Branch1] | n14ncc(Cl)c(Cl)c1=O.c13nccs1.O=C2C4.N23 |
Cc1noc(C)c1NC(=O)CCCOc1ccc2c(c1)CCC(=O)N2 | 1270872 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2] | c15ccc2c(c1)CCC(=O)N2.Cc1noc(C)c16.C3(=O)CCC4.N36.O45 |
CN(CC1CCCO1)C(=O)NC1CCCN(Cc2ccccc2)C1=O | 1906328 | [C][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O] | C16CCCN7C1=O.c19ccccc1.C18CCCO1.CN35.C34=O.C58.N46.C79 |
Cc1cc(NC(=O)NCc2cccc(NC(=O)C3CC3)c2)no1 | 243701 | [C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][Ring1][N][=N][O][Ring2][Ring1][=Branch1] | c1%11cccc9c1.Cc1cc8no1.C45=O.C6%10=O.C1%10CC1.N48.N57.C7%11.N69 |
CC(=O)Nc1cccc(NC(=O)CCCNC(=O)C(C)(C)C)c1C | 1061203 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring1][C] | c16cccc7c1C.C3(=O)CCC5.C4(=O)C(C)(C)C.CC2=O.N26.N37.N45 |
CCOc1ccc(NC(=O)C2CN(C(C)=O)C2)cc1 | 1866209 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][Ring1][#Branch1][C][=C][Ring1][S] | c16ccc7cc1.C18CN4C1.C38=O.C4(C)=O.CC5.O56.N37 |
COc1nn(C)cc1C(=O)Nc1ccc(-n2nnc(C(N)=O)n2)cc1 | 968517 | [C][O][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][N][N][=N][C][Branch1][=Branch1][C][Branch1][C][N][=O][=N][Ring1][Branch2][C][=C][Ring1][=C] | c14nn(C)cc17.c15ccc8cc1.n18nnc6n1.C37=O.C6(N)=O.CO4.N35 |
N#Cc1ccc(OCCn2cnc3ccccc3c2=O)cc1 | 295823 | [N][#C][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][Ring2] | n16cnc2ccccc2c1=O.N#Cc1ccc5cc1.C4C6.O45 |
CC(=O)Nc1cc2c(cc1Br)C(=O)CC2 | 515337 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Br][C][=Branch1][C][=O][C][C][Ring1][=Branch2] | c14cc2c(cc1Br)C(=O)CC2.CC3=O.N34 |
Cc1occc1C(=O)N1CCN(C(=O)C2CCCO2)CC1 | 41769 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][C][Ring1][=N] | N13CCN4CC1.Cc1occc16.C15CCCO1.C36=O.C45=O |
Cc1nc(C(=O)N2CCOC3CCCCC32)cs1 | 1835154 | [C][C][=N][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][O][C][C][C][C][C][C][Ring1][=Branch1][Ring1][#Branch2][=C][S][Ring1][P] | N14CCOC2CCCCC21.Cc1nc5cs1.C45=O |
NC(=O)NCCCCNc1ncnc2scc(-c3ccccc3)c12 | 1103228 | [N][C][=Branch1][C][=O][N][C][C][C][C][N][C][=N][C][=N][C][S][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=Ring1][O] | c17ncnc2scc8c12.c18ccccc1.C5CCC6.NC4=O.N45.N67 |
O=C1CCCN1c1ccc(NC2CCN(CC(F)F)CC2)cc1 | 1487547 | [O][=C][C][C][C][N][Ring1][Branch1][C][=C][C][=C][Branch2][Ring1][C][N][C][C][C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][C][Ring1][#Branch2][C][=C][Ring1][P] | c16ccc4cc1.C15CCN3CC1.O=C1CCCN16.C3C(F)F.N45 |
O=C(CCOc1ccccc1)Nc1ccc(CN2CCCC2=O)cc1 | 1223778 | [O][=C][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][=N] | c16ccc8cc1.c15ccccc1.N17CCCC1=O.O=C3CC4.O45.N36.C78 |
CCOc1ccccc1CNC(=O)c1sc(C)nc1C | 736872 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C] | c14ccccc17.c16sc(C)nc1C.C26=O.CC3.O34.C57.N25 |
Cc1cc(C(=O)Nc2nncs2)c2c(C)noc2n1 | 1799027 | [C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1][=C][C][Branch1][C][C][=N][O][C][Ring1][=Branch1][=N][Ring2][Ring1][C] | Cc1cc5c2c(C)noc2n1.c14nncs1.C35=O.N34 |
Cc1nc2ccc(F)cc2cc1C(=O)Nc1ccc(F)cc1 | 1780170 | [C][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cc1nc2ccc(F)cc2cc15.c14ccc(F)cc1.C35=O.N34 |
CC(=O)NCCn1ncc2c(N3CCOCC3)ncnc21 | 465330 | [C][C][=Branch1][C][=O][N][C][C][N][N][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][N][=C][Ring1][N][Ring1][#C] | n17ncc2c6ncnc21.N16CCOCC1.CC4=O.C5C7.N45 |
CCN(CCO)C(=O)Nc1ccc(F)c(C(N)=O)c1 | 1109959 | [C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][#Branch2] | c16ccc(F)c7c1.N245.C5CO.C23=O.C7(N)=O.CC4.N36 |
CCOc1ccc2cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)[nH]c2c1 | 1077429 | [C][C][O][C][=C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][C][=C][Branch1][C][C][NH1][C][Ring1][Branch2][=O][NH1][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | c16ccc2cc8[nH]c2c1.c19c(C)cc(C)[nH]c1=O.C48=O.CC5.O56.N47.C79 |
Cc1csc(=O)n1CCC(=O)Nc1ccc(NC(=O)C2CC2)cc1 | 268857 | [C][C][=C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N] | Cc1csc(=O)n18.c15ccc6cc1.C8CC3=O.C47=O.C17CC1.N35.N46 |
O=C(CNc1ccc(Cl)cc1F)NCc1cccs1 | 1615263 | [O][=C][Branch1][#C][C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][N][C][C][=C][C][=C][S][Ring1][Branch1] | c15ccc(Cl)cc1F.c16cccs1.O=C2C3.N35.N24.C46 |
CC(CC1CCCC1)C(=O)NCc1cnn(-c2ccccc2)c1 | 1878590 | [C][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O] | CC(C5)C3=O.c16cnn7c1.c17ccccc1.C15CCCC1.N34.C46 |
COc1cc2c(cc1-c1cn(C3CCNC3=O)nn1)OCO2 | 1741578 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][Ring1][=Branch1][C][=C][N][Branch1][=Branch2][C][C][C][N][C][Ring1][Branch1][=O][N][=N][Ring1][O][O][C][O][Ring2][Ring1][C] | c14cc2c(cc16)OCO2.c16cn5nn1.C15CCNC1=O.CO4 |
COc1ccc(NC(=O)C2(CC(=O)NC(C)C)CCCC2)cn1 | 527181 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][C][Ring1][N][C][=N][Ring2][Ring1][Branch1] | c15ccc7cn1.C189CCCC1.C9C4=O.C38=O.C6(C)C.CO5.N37.N46 |
Cc1cc(-c2nnc(NC(=O)c3ccnn3C)o2)nn1C | 215653 | [C][C][=C][C][Branch2][Ring1][#Branch1][C][=N][N][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C][O][Ring1][=C][=N][N][Ring2][Ring1][Ring1][C] | Cc1cc7nn1C.c17nnc5o1.c16ccnn1C.C46=O.N45 |
COCCNC(=O)CN1C(=O)C(C)(C)c2ccccc21 | 783243 | [C][O][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N] | C3(=O)CN1C(=O)C(C)(C)c2ccccc21.C4C5.CO4.N35 |
Cc1csc(NC(=O)c2ccc3[nH]c(=O)[nH]c3c2)n1 | 617496 | [C][C][=C][S][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2][=N][Ring2][Ring1][C] | c16ccc2[nH]c(=O)[nH]c2c1.Cc1csc5n1.C46=O.N45 |
O=C(CCOCC(F)(F)F)N1CCCC(n2cncn2)C1 | 1697416 | [O][=C][Branch1][=N][C][C][O][C][C][Branch1][C][F][Branch1][C][F][F][N][C][C][C][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][Ring1][O] | N13CCCC6C1.O=C3CC4.C5C(F)(F)F.n16cncn1.O45 |
CC(C)N(CC(N)=O)C(=O)c1ccccc1C(F)(F)F | 819085 | [C][C][Branch1][C][C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | c15ccccc16.C4C(N)=O.C6(F)(F)F.CC3C.N234.C25=O |
O=C(NCc1ccccc1OC(F)F)Nc1cn[nH]c1 | 608447 | [O][=C][Branch1][P][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F][N][C][C][=N][NH1][C][=Ring1][Branch1] | c17ccccc14.c16cn[nH]c1.O4C(F)F.O=C23.N25.C57.N36 |
CCOCC(=O)N1CCCC1c1cccc(Cl)c1 | 960071 | [C][C][O][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c15cccc(Cl)c1.N12CCCC15.C4C2=O.CC3.O34 |
c1ccc(-c2cn[nH]c2C2CCN(c3cnccn3)CC2)cc1 | 910708 | [C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][=N][NH1][C][=Ring1][Branch1][C][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][#Branch1] | C15CCN4CC1.c1ccc6cc1.c16cn[nH]c15.c14cnccn1 |
CCSc1nnc(C(F)(F)F)n1-c1ccccc1 | 337550 | [C][C][S][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15nnc3n14.c14ccccc1.C3(F)(F)F.CC2.S25 |
COCC(=O)Nc1nc(-c2ccc(OC)c(F)c2)cs1 | 1803161 | [C][O][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][S][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][F][=C][Ring1][=Branch2][=C][S][Ring1][=C] | c17ccc5c(F)c1.c16nc7cs1.C4C3=O.CO4.N36.O5C |
CC(=O)Nc1ccc(-c2nc3ccc(OC(C)=O)cc3c(=O)o2)cc1 | 315018 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | c18nc2ccc6cc2c(=O)o1.c17ccc8cc1.CC5=O.C4(C)=O.N57.O46 |
COCCNC(=O)CCNc1cc(C)nc(C)n1 | 660858 | [C][O][C][C][N][C][=Branch1][C][=O][C][C][N][C][=C][C][Branch1][C][C][=N][C][Branch1][C][C][=N][Ring1][Branch2] | c16cc(C)nc(C)n1.C2(=O)CC5.C3C4.CO3.N24.N56 |
Cc1nc(N(C)C)sc1CN1CCCN(C(N)=O)CC1 | 1436064 | [C][C][N][=C][Branch1][=Branch1][N][Branch1][C][C][C][S][C][=Ring1][Branch2][C][N][C][C][C][N][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][#Branch2] | N13CCCN2CC1.Cc1nc4sc15.N4(C)C.C2(N)=O.C35 |
CCN(CC)C(=O)CCC(=O)Nc1ccc(C(C)(C)C)nn1 | 1219487 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=N][Ring1][#Branch2] | C2(=O)CCC3=O.c16ccc7nn1.C7(C)(C)C.N245.CC4.C5C.N36 |
COCc1cc(=O)[nH]c2cc(NC(=O)c3ccc(C)c(C)c3)ccc12 | 694699 | [C][O][C][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][P] | c18cc(=O)[nH]c2cc6ccc12.c17ccc(C)c(C)c1.C47=O.CO5.C58.N46 |
CCN(C(=O)Nc1ccccc1SCC(N)=O)C(C)C(C)C | 882095 | [C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][Branch1][C][N][=O][C][Branch1][C][C][C][Branch1][C][C][C] | c17ccccc18.C5(C)C(C)C.C6C(N)=O.N245.C23=O.CC4.N37.S68 |
COc1ccc(CNC(=O)NCCc2nc(C)c(C)s2)cn1 | 1908574 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1][C][=N][Ring2][Ring1][Ring2] | c15ccc9cn1.c18nc(C)c(C)s1.C34=O.C7C8.CO5.C69.N36.N47 |
Cc1ccc(Cl)cc1N1CC(C(N)=O)CC1=O | 513065 | [C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][Branch2][=O] | Cc1ccc(Cl)cc13.N13CC2CC1=O.C2(N)=O |
CC(C)CCC(C)NS(=O)(=O)c1ccc2c(c1)OCCCO2 | 369196 | [C][C][Branch1][C][C][C][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2] | S4(=O)(=O)c1ccc2c(c1)OCCCO2.CC(C)CCC3C.N34 |
CC(c1cccc(O)c1)N(C)S(=O)(=O)c1ccc2cn[nH]c2c1 | 1364978 | [C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2] | S4(=O)(=O)c1ccc2cn[nH]c2c1.c15cccc(O)c1.CC35.N34C |
Cn1nnnc1SCC(=O)Nc1ccc(F)c(F)c1 | 42821 | [C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c14ccc(F)c(F)c1.Cn1nnnc15.C3C2=O.S35.N24 |
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